5-[(3aR,5S,6S,6aR)-5-hydroxy-6-(8-hydroxyocta-1,7-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid

C21H32O4 — CID 67769663

IUPAC5-[(3aR,5S,6S,6aR)-5-hydroxy-6-(8-hydroxyocta-1,7-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
SMILESO=C(O)CCCCC1=C[C@@H]2C[C@H](O)[C@@H](C=CCCCCC=CO)[C@@H]2C1
InChIInChI=1S/C21H32O4/c22-12-8-4-2-1-3-5-10-18-19-14-16(9-6-7-11-21(24)25)13-17(19)15-20(18)23/h5,8,10,12-13,17-20,22-23H,1-4,6-7,9,11,14-15H2,(H,24,25)/t17-,18+,19-,20+/m1/s1
InChIKeyXJGVHYFBVFJBOD-WCIQWLHISA-N
MW348.48 g/mol
LogP4.76
Rot. Bonds11

About 5-[(3aR,5S,6S,6aR)-5-hydroxy-6-(8-hydroxyocta-1,7-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid

5-[(3aR,5S,6S,6aR)-5-hydroxy-6-(8-hydroxyocta-1,7-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid (PubChem CID 67769663) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 5-[(3aR,5S,6S,6aR)-5-hydroxy-6-(8-hydroxyocta-1,7-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(3aR,5S,6S,6aR)-5-hydroxy-6-(8-hydroxyocta-1,7-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
PubChem CID67769663
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name5-[(3aR,5S,6S,6aR)-5-hydroxy-6-(8-hydroxyocta-1,7-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
SMILESO=C(O)CCCCC1=C[C@@H]2C[C@H](O)[C@@H](C=CCCCCC=CO)[C@@H]2C1
InChIInChI=1S/C21H32O4/c22-12-8-4-2-1-3-5-10-18-19-14-16(9-6-7-11-21(24)25)13-17(19)15-20(18)23/h5,8,10,12-13,17-20,22-23H,1-4,6-7,9,11,14-15H2,(H,24,25)/t17-,18+,19-,20+/m1/s1
InChIKeyXJGVHYFBVFJBOD-WCIQWLHISA-N
XLogP4.76
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 155515028
9-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]non-8-enal
CID 57259012
5-[(3aR,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 101206311
5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E)-4-hydroxynon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 67859657
5-[(5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 91502606
5-[(3aS,5S,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 139759066
5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(Z,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 70409446
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(4-phenylbut-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 91588494
methyl 3-[(3aS,5R,6R,6aS)-6-dodec-1-enyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate
CID 123504453
5-[(3aS,5S,6S,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 139759065
5-[5-hydroxy-6-(3-hydroxy-5-methylnon-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 73081444
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 5311245

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,5S,6S,6aR)-5-hydroxy-6-(8-hydroxyocta-1,7-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
The IUPAC name of 5-[(3aR,5S,6S,6aR)-5-hydroxy-6-(8-hydroxyocta-1,7-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid (CID 67769663) is 5-[(3aR,5S,6S,6aR)-5-hydroxy-6-(8-hydroxyocta-1,7-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid.
What is the SMILES notation for 5-[(3aR,5S,6S,6aR)-5-hydroxy-6-(8-hydroxyocta-1,7-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
The canonical SMILES for 5-[(3aR,5S,6S,6aR)-5-hydroxy-6-(8-hydroxyocta-1,7-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid is O=C(O)CCCCC1=C[C@@H]2C[C@H](O)[C@@H](C=CCCCCC=CO)[C@@H]2C1.
What is the InChIKey of 5-[(3aR,5S,6S,6aR)-5-hydroxy-6-(8-hydroxyocta-1,7-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
The InChIKey is XJGVHYFBVFJBOD-WCIQWLHISA-N. The full InChI is InChI=1S/C21H32O4/c22-12-8-4-2-1-3-5-10-18-19-14-16(9-6-7-11-21(24)25)13-17(19)15-20(18)23/h5,8,10,12-13,17-20,22-23H,1-4,6-7,9,11,14-15H2,(H,24,25)/t17-,18+,19-,20+/m1/s1.
What are the key properties of 5-[(3aR,5S,6S,6aR)-5-hydroxy-6-(8-hydroxyocta-1,7-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
5-[(3aR,5S,6S,6aR)-5-hydroxy-6-(8-hydroxyocta-1,7-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid has a molecular weight of 348.48 g/mol, XLogP of 4.76, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,5S,6S,6aR)-5-hydroxy-6-(8-hydroxyocta-1,7-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid is sourced from PubChem (CID 67769663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).